Research workbench
Human TNKS1 in complex with 6,8-difluoro-2-[4-(1-hydroxy-1-methyl- ethyl)-phenyl]-3H-quinazolin-4-one
Analyse Human TNKS1 in complex with 6,8-difluoro-2-[4-(1-hydroxy-1-methyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QXU
- Type
- protein
- Length
- 209 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase tankyrase-1
- EC
- 2.4.2.30, 2.4.2.-
- UniProt
- O95271
- Ligands
- JKN, ZN
- Pockets
- 1 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase tankyrase-1 (EC 2.4.2.30, 2.4.2.-) | protein | 209 | 24% helix, 29% strand | O95271 |
Ligands and binding sites
- JKN · 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one · ligand · chains A
- ZN · Zinc ion · metal · chains A
- BME · Beta-mercaptoethanol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.62 | 0.79 | 38 | JKN |
Modifications
Observed in the structure: 1 covalent (additive adduct).
Compared structures
- 6QXU · Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinaz… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O95271
- Elsewhere: RCSB PDB 6QXU · PDBe 6QXU · UniProt O95271
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